from NL.GUI.Graphics.Plotter.API import *

# -------------------------------------------------------------
# Initial Configuration
# -------------------------------------------------------------
bulk_configuration = nlread('Polystyrene.hdf5')[-1]

# -------------------------------------------------------------
# OPLS-AA Calculator
# -------------------------------------------------------------
potential_builder = OPLSPotentialBuilder()
calculator = potential_builder.createCalculator(bulk_configuration)
bulk_configuration.setCalculator(calculator)

# -------------------------------------------------------------
# Molecular Dynamics
# -------------------------------------------------------------
initial_velocity = ConfigurationVelocities(
    remove_center_of_mass_momentum=True
)

method = NPTMartynaTobiasKlein(
    time_step=1*femtoSecond,
    reservoir_temperature=300*Kelvin,
    reservoir_pressure=1*bar,
    thermostat_timescale=100*femtoSecond,
    barostat_timescale=500*femtoSecond,
    initial_velocity=initial_velocity,
    heating_rate=0*Kelvin/picoSecond,
)

constraints = [FixCenterOfMass()]

md_trajectory = MolecularDynamics(
    bulk_configuration,
    constraints=constraints,
    trajectory_filename='Polystyrene_Trajectory.hdf5',
    steps=100000,
    log_interval=10,
    trajectory_interval=1000,
    method=method
)

# -------------------------------------------------------------
# Calculate Order Parameters
# -------------------------------------------------------------
analyzer = MolecularOrderParameter(md_trajectory)

# -------------------------------------------------------------
# Plot The Results
# -------------------------------------------------------------
model = PlotModel(ps)
model.axis('x').setLabel('Time')
model.axis('y').setLabel('Order Parameter')
model.legend().setVisible(True)
colors = ['red', 'blue']

line = Line(analyzer.times(), analyzer.rotationalOrder())
line.setLabel('Rotation')
line.setColor('red')
model.addItem(line)

line = Line(analyzer.times(), analyzer.translationalOrder())
line.setLabel('Translation')
line.setColor('blue')
model.addItem(line)

model.setLimits('x', 0*ps, 100*ps)
model.setLimits('y', 0, 1)

save(model, 'MolecularOrderParameter_Plot.png')